logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC06819871

 MMsINC code: MMs01043337
Type: Neutral
Formula: C23H25N3O4
SMILES:   O1Cc2c(n(nc2)CC(=O)NCCc2ccc(OC)cc2OC)-c2cc(ccc12)C
InChI:   InChI=1/C23H25N3O4/c1-15-4-7-20-19(10-15)23-17(14-30-20)12-25-26(23)13-22(27)24-9-8-16-5-6-18(28-2)11-21(16)29-3/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,24,27)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=116.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.85951  SlogP: 3.65979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652107  Sterimol/B1: 2.40681  Sterimol/B2: 2.91645  Sterimol/B3: 5.06081
  Sterimol/B4: 9.03258  Sterimol/L: 18.9635 
 
 Surface and Volume Properties
  Accessible surface: 692.344  Positive charged surface: 511.623  Negative charged surface: 180.721  Volume: 394.375
  Hydrophobic surface: 594.414  Hydrophilic surface: 97.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.